(2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate

C16H27F2NO3 — CID 102378786

IUPAC(2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate
SMILESCCCCCC(OC(=O)CCC)C(F)(F)C(=O)N1CCCC1
InChIInChI=1S/C16H27F2NO3/c1-3-5-6-10-13(22-14(20)9-4-2)16(17,18)15(21)19-11-7-8-12-19/h13H,3-12H2,1-2H3
InChIKeyLKUHZYVMUURCMY-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.54
Rot. Bonds9

About (2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate

(2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate (PubChem CID 102378786) has the molecular formula C16H27F2NO3 and a molecular weight of 319.39 g/mol. Its IUPAC name is (2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate.

Molecular Properties

Compound Name(2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate
PubChem CID102378786
Molecular FormulaC16H27F2NO3
Molecular Weight319.39 g/mol
Exact Mass319.20
IUPAC Name(2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate
SMILESCCCCCC(OC(=O)CCC)C(F)(F)C(=O)N1CCCC1
InChIInChI=1S/C16H27F2NO3/c1-3-5-6-10-13(22-14(20)9-4-2)16(17,18)15(21)19-11-7-8-12-19/h13H,3-12H2,1-2H3
InChIKeyLKUHZYVMUURCMY-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentadecan-8-yl butanoate
CID 164875629
nonan-2-yl butanoate
CID 551252
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
tetradecan-3-yl butanoate
CID 551228
bis(2,2-dimethylheptan-3-yl) hexanedioate
CID 10222539
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
CID 53438395
1-decanoyloxybutyl decanoate
CID 141030652

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate?
The IUPAC name of (2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate (CID 102378786) is (2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate.
What is the SMILES notation for (2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate?
The canonical SMILES for (2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate is CCCCCC(OC(=O)CCC)C(F)(F)C(=O)N1CCCC1.
What is the InChIKey of (2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate?
The InChIKey is LKUHZYVMUURCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO3/c1-3-5-6-10-13(22-14(20)9-4-2)16(17,18)15(21)19-11-7-8-12-19/h13H,3-12H2,1-2H3.
What are the key properties of (2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate?
(2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate has a molecular weight of 319.39 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate is sourced from PubChem (CID 102378786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).